1-[[4-ethyl-5-[3-(3-nitrophenoxy)-2-oxidanyl-propyl]sulfanyl-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[4-ethyl-5-[3-(3-nitrophenoxy)-2-oxidanyl-propyl]sulfanyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[4-ethyl-5-[2-hydroxy-3-(3-nitrophenoxy)propyl]sulfanyl-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[4-ethyl-5-[[2-hydroxy-3-(3-nitrophenoxy)propyl]thio]-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[4-ethyl-5-[2-hydroxy-3-(3-nitrophenoxy)propyl]sulfanyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[4-ethyl-5-[[2-hydroxy-3-(3-nitrophenoxy)propyl]thio]-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C20H27N5O5S MolecularWeight: 449.52388

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(COC2=CC=CC(=C2)[N+](=O)[O-])O)CN3CCCCCC3=O

Isomeric SMILES

CCN1C(=NN=C1SCC(COC2=CC=CC(=C2)[N+](=O)[O-])O)CN3CCCCCC3=O

InChI

InChI=1S/C20H27N5O5S/c1-2-24-18(12-23-10-5-3-4-9-19(23)27)21-22-20(24)31-14-16(26)13-30-17-8-6-7-15(11-17)25(28)29/h6-8,11,16,26H,2-5,9-10,12-14H2,1H3